2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile

C11H5N3O — CID 44576154

IUPAC2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cccc(O)c1
InChIInChI=1S/C11H5N3O/c12-5-9(6-13)11(7-14)8-2-1-3-10(15)4-8/h1-4,15H
InChIKeyXCHZYPHEPOSPPD-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.72
Rot. Bonds1

About 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile

2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile (PubChem CID 44576154) has the molecular formula C11H5N3O and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile
PubChem CID44576154
Molecular FormulaC11H5N3O
Molecular Weight195.18 g/mol
Exact Mass195.04
IUPAC Name2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cccc(O)c1
InChIInChI=1S/C11H5N3O/c12-5-9(6-13)11(7-14)8-2-1-3-10(15)4-8/h1-4,15H
InChIKeyXCHZYPHEPOSPPD-UHFFFAOYSA-N
XLogP1.72
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile (CID 44576154) is 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The InChIKey is XCHZYPHEPOSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O/c12-5-9(6-13)11(7-14)8-2-1-3-10(15)4-8/h1-4,15H.
What are the key properties of 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile?
2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile has a molecular weight of 195.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 44576154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).